(1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol

C11H22O2 — CID 101062225

IUPAC(1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol
SMILESCCCCC[C@H](O)[C@@]1(C)O[C@@H]1CC
InChIInChI=1S/C11H22O2/c1-4-6-7-8-9(12)11(3)10(5-2)13-11/h9-10,12H,4-8H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyQRYWWTXBJIXQNB-HBNTYKKESA-N
MW186.29 g/mol
LogP2.50
Rot. Bonds6

About (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol

(1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol (PubChem CID 101062225) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol
PubChem CID101062225
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol
SMILESCCCCC[C@H](O)[C@@]1(C)O[C@@H]1CC
InChIInChI=1S/C11H22O2/c1-4-6-7-8-9(12)11(3)10(5-2)13-11/h9-10,12H,4-8H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyQRYWWTXBJIXQNB-HBNTYKKESA-N
XLogP2.50
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carbaldehyde
CID 89112210
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201
(1R)-1-[(1R)-1-methyl-2-methylidenecyclopropyl]heptan-1-ol
CID 11041373
1-(1-methylcyclopentyl)heptan-1-ol
CID 115783527
1-(1-methylcyclopentyl)nonan-1-ol
CID 115784043
1-(dioxiran-3-yl)heptan-1-ol
CID 141086578
(1R)-1-[(2S,3S)-2-methyl-3-propyloxiran-2-yl]ethanol
CID 131106246
(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]pentan-1-ol
CID 10975771
(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 53230771
(1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 101040022
2,2-dimethyl-3-[(3R)-3-methylnonyl]oxirane
CID 11052980
(3R)-2-(1-hydroxytridecyl)cyclopent-4-ene-1,2,3-triol
CID 11347569

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol?
The IUPAC name of (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol (CID 101062225) is (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol.
What is the SMILES notation for (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol?
The canonical SMILES for (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol is CCCCC[C@H](O)[C@@]1(C)O[C@@H]1CC.
What is the InChIKey of (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol?
The InChIKey is QRYWWTXBJIXQNB-HBNTYKKESA-N. The full InChI is InChI=1S/C11H22O2/c1-4-6-7-8-9(12)11(3)10(5-2)13-11/h9-10,12H,4-8H2,1-3H3/t9-,10+,11+/m0/s1.
What are the key properties of (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol?
(1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol has a molecular weight of 186.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol is sourced from PubChem (CID 101062225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).